mp-10461-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.7423288400000008, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.8711644200000004, 8.4371042700000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.5943397299999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0254188600000000, 0.8446299300000000, 0.3999667500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1553700700000000, 0.1807889400000000, 0.3999667500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8192110600000000, 0.9745811400000000, 0.3999667500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6412478000000000, 0.1525444000000000, 0.4333665800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8474556000000000, 0.4887034100000000, 0.4333665800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5112965900000001, 0.3587522000000000, 0.4333665800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9745811400000000, 0.1553700700000000, 0.6000332500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8446299300000000, 0.8192110600000000, 0.6000332500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1807889400000000, 0.0254188600000000, 0.6000332500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3587522000000000, 0.8474556000000000, 0.5666334200000001 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4887034100000000, 0.6412478000000000, 0.5666334200000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1525444000000000, 0.5112965900000001, 0.5666334200000001 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6920855299999999, 0.1779632600000000, 0.7333000800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8220367400000000, 0.5141222700000000, 0.7333000800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4858777300000000, 0.3079144700000000, 0.7333000800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3079144700000000, 0.4858777300000000, 0.7666999200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5141222700000000, 0.8220367400000000, 0.7666999200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1779632600000000, 0.6920855299999999, 0.7666999200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6412478000000000, 0.4887034100000000, 0.9333665799999999 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5112965900000001, 0.1525444000000000, 0.9333665799999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8474556000000000, 0.3587522000000000, 0.9333665799999999 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0254188600000000, 0.1807889400000000, 0.8999667500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1553700700000000, 0.9745811400000000, 0.8999667500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8192110600000000, 0.8446299300000000, 0.8999667500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3587522000000000, 0.5112965900000001, 0.0666334200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4887034100000000, 0.8474556000000000, 0.0666334200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1525444000000000, 0.6412478000000000, 0.0666334200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9745811400000000, 0.8192110600000000, 0.1000332500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1807889400000000, 0.1553700700000000, 0.1000332500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8446299300000000, 0.0254188600000000, 0.1000332500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3079144700000000, 0.8220367400000000, 0.2666999200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1779632600000000, 0.4858777300000000, 0.2666999200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5141222700000000, 0.6920855299999999, 0.2666999200000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6920855299999999, 0.5141222700000000, 0.2333000800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8220367400000000, 0.3079144700000000, 0.2333000800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4858777300000000, 0.1779632600000000, 0.2333000800000000 ]
mass: 15.999400
- symbol: Na # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 22.989769
- symbol: Sr # 43
coordinates: [ 0.9821235900000000, 0.3154569300000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 44
coordinates: [ 0.6845430700000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 45
coordinates: [ 0.6666666700000000, 0.9821235900000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 46
coordinates: [ 0.0178764100000000, 0.6845430700000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 47
coordinates: [ 0.3154569300000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 48
coordinates: [ 0.3333333300000000, 0.0178764100000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 49
coordinates: [ 0.6487902600000000, 0.6487902600000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 50
coordinates: [ 0.3512097400000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 51
coordinates: [ 0.3333333300000000, 0.3154569300000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 52
coordinates: [ 0.6845430700000000, 0.0178764100000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 53
coordinates: [ 0.9821235900000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 54
coordinates: [ 0.0000000000000000, 0.3512097400000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 55
coordinates: [ 0.3154569300000000, 0.9821235900000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 56
coordinates: [ 0.0178764100000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 57
coordinates: [ 0.0000000000000000, 0.6487902600000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 58
coordinates: [ 0.3512097400000000, 0.3512097400000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 59
coordinates: [ 0.6487902600000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 60
coordinates: [ 0.6666666700000000, 0.6845430700000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sb # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 121.760000
- symbol: Sb # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 121.760000
- symbol: Sb # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 121.760000
- symbol: Sb # 64
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 121.760000
- symbol: Sb # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 121.760000
- symbol: Sb # 66
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 121.760000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.